2-Propenoic acid, 3-(3-methoxyphenyl)-

HCID 87155

Notes Reactions

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Basic information

CAS: 6099-04-3
Standard SMILES: COc1cccc(C=CC(=O)O)c1
InChIKey: LZPNXAULYJPXEH-UHFFFAOYSA-N
Molecular formula: C10H10O3
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.06299418

Overview

2-Propenoic acid, 3-(3-methoxyphenyl)- is a hydroxycinnamic acid.

Names & identifiers

Preferred name: 2-Propenoic acid, 3-(3-methoxyphenyl)-
IUPAC: 3-(3-methoxyphenyl)prop-2-enoic acid
English name: 3-Methoxycinnamic acid
Molecular formula: C10H10O3
Molecular weight: 178.18

Names & synonyms

2-Propenoic acid, 3-(3-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid2-Propenoic acid,3-(3-methoxyphenyl)-, (2E)-metamethoxycinnamic acid3-methoxy cinnamic acidTimTec1_001568SCHEMBL80787orb3023326SCHEMBL7380258CHEBI:182382SAA57026AKOS017278252

Show more names

M-METHOXYCINNAMIC ACID(E)-3-(3-Methoxyphenyl)acrylic acidAKOS B004084AKOS BBS-00006455RARECHEM BK HC T2563-Methoxyciamic acid3-METHOXYCINNAMIC ACIDO-METHYL-M-CUMARIC ACID3-Methoxycinnamicacid97%O-METHYL-M-COUMARIC ACID

DB-025957DB-053762

Database identifiers

CAS: 6099-04-3
PubChem CID: 87155
DTXSID: DTXSID501035148
ChEBI: CHEBI:182382

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 116 · 116-119 °C(lit.)
Boiling point: 250.41 °C · 250.41°C (rough estimate)
Density: 1.1479 · 1.1479 (rough estimate)
refractive index: 1.5088 · 1.5088 (estimate)
storage temp.: 2 · 2-8°C
solubility: almost transparency in Methanol
form: powder to crystal
pka: 1 · pK1:4.376 (25°C)
color: White to Almost white
BRN: 2209732 · 2209732
LogP: 1.362 · 1.362 (est)
CAS DataBase Reference: 6099 · 6099-04-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2918999090 · 2918999090

Safety & regulation

Safety data

wgk: 3
hs_code: 2918999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3-Methoxycinnamic acid is a key intermediate in the synthesis of phosphatidylcholines containing cinnamic acids that exhibits antiproliferative properties against human cancer cell lines.